HEM Structure Comparison Viewer
Compare the original crystal structure against 6 MLIP-relaxed structures and their energies.
Data sourced from the ASE SQLite HEM molecular crystal database.
1 Interactive Structure Viewer (JSmol)
2 Lattice & Energy Comparison
Best match is the relaxed method with the lowest lattice-deviation score versus Original: average relative deviation of a/b/c plus angular deviation of alpha/beta/gamma normalized by 180 degrees. Energies are not used because methods are not on the same scale.
| Method | Space Group | a (Å) | b (Å) | c (Å) | α (°) | β (°) | γ (°) | Energy | Match Score | CIF |
|---|---|---|---|---|---|---|---|---|---|---|
| Original | C2/c (15) | 34.716 | 5.994 | 20.442 | 90.00 | 105.63 | 90.00 | - | - | Download CIF |
| MACE Best | C2/c (15) | 34.716 | 5.994 | 20.442 | 90.00 | 105.63 | 90.00 | - | 0.00% | Download CIF |
| MACE-OFF | C2/c (15) | 33.861 | 5.893 | 19.927 | 90.00 | 103.44 | 90.00 | -262768.031 kJ/mol | 1.31% | Download CIF |
| UMA | C2/c (15) | 34.719 | 5.995 | 20.446 | 90.00 | 105.61 | 90.00 | -2713.475 eV | 0.01% | Download CIF |
| GAFF+MACE | C2/c (15) | 34.716 | 5.994 | 20.442 | 90.00 | 105.63 | 90.00 | - | 0.00% | Download CIF |
| GAFF+MACE-OFF | C2/c (15) | 35.964 | 5.826 | 18.935 | 90.00 | 106.60 | 90.00 | -262766.804 kJ/mol | 2.39% | Download CIF |
| GAFF+UMA | C2/c (15) | 36.692 | 5.882 | 19.207 | 90.00 | 106.96 | 90.00 | -2711.865 eV | 2.39% | Download CIF |
Energies are shown in their native units from the ASE database; MACE-OFF and GAFF+MACE-OFF are reported in kJ/mol, while the other methods are in eV. Values rounded.